| Sept. 8 | Review of
basic concepts in kinetics |
|
| Sept. 13 |
The Boltzmann distribution |
|
| Sept. 15 |
Applications of the Boltzmann distribution |
|
| Sept. 15 |
Simple collision theory |
|
| Sept. 20 |
Molecular beam experiments and reactive scattering theory |
|
| Sept. 22 |
Introduction to quantum chemical calculations with Gaussian |
|
| Sept. 27 |
Introduction to potential energy surfaces |
Potential energy
surface for a collinear H + H2 collision |
| Sept. 29 |
Statistical treatment of equilibrium |
|
| Oct. 4 |
Transition-state theory: The thermodynamic formalism |
|
| Oct. 18 |
Transition-state theory in practice |
|
| Oct. 20 |
Unimolecular reactions in the gas phase: The Lindemann mechanism |
|
| Oct. 25 |
Unimolecular reactions in the gas phase: RRK(M)
theory |
|
| Oct. 27 |
Tunneling corrections |
Data file: energies along the IRC
|
| Nov. 1 |
The master equation, IVR and rate equations |
|
| Nov. 3 |
The kinetic Monte Carlo method: single molecule simulations |
Matlab code for KMC IVR simulation |
| Nov. 17 |
The kinetic Monte Carlo method: multi-molecule simulations |
Matlab code for KMC
unimolecular reaction simulation |
| Nov. 21 |
Diffusion |
|
| Nov. 24 |
Diffusion-influenced reactions |
|
| Nov. 29 |
Transition-state theory in the solution phase |
Data from Baliga et al. (1965) |
| Dec. 1 |
Kramers theory |
Matlab code for Langevin equation
simulation |
| Dec. 6 |
Marcus electron-transfer theory |
|